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Li4Nb2V3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-774909 · Space group: Cm (#8)

Basic Information

Formula
Li4Nb2V3Sn3O16
MP-ID
mp-774909
Elements
5
Sites
28
Density
4.8942
g/cm³
Volume
332.00
ų
Cell a
6.2479
Å
Cell b
6.2479
Å
Cell c
9.8619
Å
α Angle
89.34
°
β Angle
89.34
°
γ Angle
59.60
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.97 9.8610 12.0 (0,0,0,1)
16.35 5.4213 28.6 (1,1,-2,0)
16.45 5.3886 6.4 (1,0,-1,0)
17.99 4.9305 93.7 (0,0,0,2)
18.57 4.7775 12.7 (1,1,-2,1)
18.71 4.7418 55.3 (1,0,-1,1)
18.78 4.7244 86.1 (1,1,-2,-1)
18.82 4.7156 100.0 (1,0,-1,-1)
24.24 3.6719 33.3 (1,1,-2,2)
24.39 3.6496 24.6 (1,0,-1,2)
24.55 3.6257 35.4 (1,0,-1,-2)
24.57 3.6238 24.4 (1,1,-2,-2)
27.13 3.2870 3.7 (0,0,0,3)
28.58 3.1237 1.7 (2,1,-3,0)
29.91 2.9877 2.2 (2,1,-3,1)
30.11 2.9681 1.1 (2,1,-3,-1)
30.18 2.9616 24.2 (1,-1,0,1)
31.65 2.8274 23.7 (1,1,-2,3)
31.80 2.8144 40.5 (1,0,-1,3)
31.99 2.7980 19.7 (1,0,-1,-3)
32.03 2.7944 9.9 (1,1,-2,-3)
33.05 2.7107 15.3 (2,2,-4,0)
33.25 2.6943 32.8 (2,0,-2,0)
33.79 2.6524 43.8 (2,1,-3,2)
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Energy Properties

Formation Energy/atom
-2.39643
eV/atom
Energy/atom
-7.62093
eV/atom
Energy above Hull
0.0924
eV/atom
Uncorrected Energy
-7.0462
eV/atom
Volume/atom
11.86
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.9803
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.027050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
2.2870
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.299%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9971
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.670
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-774909
Reference Citation

The crystal structure and related material properties of Li4Nb2V3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-774909, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4Nb2V3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24789093
_cell_length_b   6.24789093
_cell_length_c   9.86189150
_cell_angle_alpha   89.34242524
_cell_angle_beta   89.34242524
_cell_angle_gamma   59.59693320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2V3Sn3O16
_chemical_formula_sum   'Li4 Nb2 V3 Sn3 O16'
_cell_volume   332.00258234
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.67196100  0.67196100  0.89896600  1.0
  Li  Li1  1  0.98961200  0.98961200  0.98671800  1.0
  Li  Li2  1  0.99938700  0.99938700  0.49754500  1.0
  Li  Li3  1  0.33017000  0.33017000  0.40351600  1.0
  Nb  Nb4  1  0.67729500  0.67729500  0.49851400  1.0
  Nb  Nb5  1  0.34894600  0.34894600  0.97914800  1.0
  V  V6  1  0.82967200  0.82967200  0.21345700  1.0
  V  V7  1  0.66037400  0.17129300  0.71085100  1.0
  V  V8  1  0.17129300  0.66037400  0.71085100  1.0
  Sn  Sn9  1  0.83081700  0.33768200  0.21431900  1.0
  Sn  Sn10  1  0.33768200  0.83081700  0.21431900  1.0
  Sn  Sn11  1  0.17076600  0.17076600  0.71675100  1.0
  O  O12  1  0.82923800  0.34460300  0.59007600  1.0
  O  O13  1  0.51412000  0.51412000  0.34157500  1.0
  O  O14  1  0.66347000  0.66347000  0.10107800  1.0
  O  O15  1  0.99975100  0.99975100  0.31274900  1.0
  O  O16  1  0.00366600  0.00366600  0.80507200  1.0
  O  O17  1  0.34460300  0.82923800  0.59007600  1.0
  O  O18  1  0.95407000  0.51303100  0.34654300  1.0
  O  O19  1  0.51303100  0.95407000  0.34654300  1.0
  O  O20  1  0.16227600  0.16227600  0.09628100  1.0
  O  O21  1  0.83034400  0.83034400  0.58897800  1.0
  O  O22  1  0.47729700  0.04171800  0.85220400  1.0
  O  O23  1  0.04171800  0.47729700  0.85220400  1.0
  O  O24  1  0.32634200  0.32634200  0.60337500  1.0
  O  O25  1  0.66308200  0.17250900  0.09279100  1.0
  O  O26  1  0.48332100  0.48332100  0.85089800  1.0
  O  O27  1  0.17250900  0.66308200  0.09279100  1.0
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